3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

C19H20ClN3S — CID 21371423

IUPAC3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(C)c2)nnc1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H20ClN3S/c1-4-23-18(16-9-8-14(3)17(20)11-16)21-22-19(23)24-12-15-7-5-6-13(2)10-15/h5-11H,4,12H2,1-3H3
InChIKeyAZWBYIQOWJFJNP-UHFFFAOYSA-N
MW357.91 g/mol
LogP5.53
Rot. Bonds5

About 3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 21371423) has the molecular formula C19H20ClN3S and a molecular weight of 357.91 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID21371423
Molecular FormulaC19H20ClN3S
Molecular Weight357.91 g/mol
Exact Mass357.11
IUPAC Name3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(C)c2)nnc1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H20ClN3S/c1-4-23-18(16-9-8-14(3)17(20)11-16)21-22-19(23)24-12-15-7-5-6-13(2)10-15/h5-11H,4,12H2,1-3H3
InChIKeyAZWBYIQOWJFJNP-UHFFFAOYSA-N
XLogP5.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.91
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 17383820
3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 21371378
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17267002
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27444425
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
2-[[5-(3-chloro-4-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 21371413
3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 78763342
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19634551
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19729170

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 21371423) is 3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2cccc(C)c2)nnc1-c1ccc(C)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is AZWBYIQOWJFJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3S/c1-4-23-18(16-9-8-14(3)17(20)11-16)21-22-19(23)24-12-15-7-5-6-13(2)10-15/h5-11H,4,12H2,1-3H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 357.91 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 21371423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).